Navigation

HEAS Data Platform · Materials Science Database

Pr2Y12Ho

Alexandria ALEX

Alex-ID: agm005774338 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Pr2Y12Ho
Alex-ID
agm005774338
Elements
3
Sites
30
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
1,010.62
ų
Cell a
6.7243
Å
Cell b
6.7243
Å
Cell c
24.9341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y12Ho
Pr
4.00 · 13.3%
Y
24.00 · 80.0%
Ho
2.00 · 6.7%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
0.1654
eV/atom
Corrected total energy
-178.4441
eV
Raw total energy
-178.4440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
51.4672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

Pr2Y7 Y5Ho

Computed at

2023-07-18 13:45:15.789776

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774338).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005774338
data_agm005774338
_cell_length_a     6.72434
_cell_length_b     6.72434
_cell_length_c     24.93412
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  116.31256
_cell_volume       1010.62446
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.50000 1.00000 0.26482 1.00000
  Pr2 Pr 1.00000 0.50000 0.26995 1.00000
  Pr3 Pr 0.00000 0.50000 0.73518 1.00000
  Pr4 Pr 0.50000 0.00000 0.73005 1.00000
  Y1 Y 0.50000 0.50000 0.80205 1.00000
  Y2 Y 0.00000 0.00000 0.80205 1.00000
  Y3 Y 0.75033 0.74967 0.92389 1.00000
  Y4 Y 0.25046 0.75046 0.87474 1.00000
  Y5 Y 1.00000 1.00000 0.32757 1.00000
  Y6 Y 0.24954 0.74954 0.12526 1.00000
  Y7 Y 0.76146 0.26146 0.58411 1.00000
  Y8 Y 0.50000 0.50000 0.32757 1.00000
  Y9 Y 0.24967 0.25033 0.92389 1.00000
  Y10 Y 0.74967 0.75033 0.07611 1.00000
  Y11 Y 0.26442 0.23558 0.56064 1.00000
  Y12 Y 0.73854 0.23854 0.41589 1.00000
  Y13 Y 0.00000 0.00000 0.67243 1.00000
  Y14 Y 0.23558 0.26442 0.43936 1.00000
  Y15 Y 0.25033 0.24967 0.07611 1.00000
  Y16 Y 0.76442 0.73558 0.43936 1.00000
  Y17 Y 0.73558 0.76442 0.56064 1.00000
  Y18 Y 1.00000 1.00000 0.19795 1.00000
  Y19 Y 0.23854 0.73854 0.58411 1.00000
  Y20 Y 0.50000 0.50000 0.67243 1.00000
  Y21 Y 0.74954 0.24954 0.87474 1.00000
  Y22 Y 0.50000 0.50000 0.19795 1.00000
  Y23 Y 0.26146 0.76146 0.41589 1.00000
  Y24 Y 0.75046 0.25046 0.12526 1.00000
  Ho1 Ho 0.50000 1.00000 0.99994 1.00000
  Ho2 Ho 0.00000 0.50000 0.00006 1.00000
Get direct link